###################################
     #  Assigned chemical shift lists  #
     ###################################

###################################################################
#       Chemical Shift Ambiguity Index Value Definitions          #
#                                                                 #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains.                              #
#                                                                 #
#   Index Value            Definition                             #
#                                                                 #
#      1             Unique (including isolated methyl protons,   #
#                         geminal atoms, and geminal methyl       #
#                         groups with identical chemical shifts)  #
#                         (e.g. ILE HD11, HD12, HD13 protons)     #
#      2             Ambiguity of geminal atoms or geminal methyl #
#                         proton groups (e.g. ASP HB2 and HB3     #
#                         protons, LEU CD1 and CD2 carbons, or    #
#                         LEU HD11, HD12, HD13 and HD21, HD22,    #
#                         HD23 methyl protons)                    #
#      3             Aromatic atoms on opposite sides of          #
#                         symmetrical rings (e.g. TYR HE1 and HE2 #
#                         protons)                                #
#      4             Intraresidue ambiguities (e.g. LYS HG and    #
#                         HD protons or TRP HZ2 and HZ3 protons)  #
#      5             Interresidue ambiguities (LYS 12 vs. LYS 27) #
#      6             Intermolecular ambiguities (e.g. ASP 31 CA   #
#                         in monomer 1 and ASP 31 CA in monomer 2 #
#                         of an asymmetrical homodimer, duplex    #
#                         DNA assignments, or other assignments   #
#                         that may apply to atoms in one or more  #
#                         molecule in the molecular assembly)     #
#      9             Ambiguous, specific ambiguity not defined    #
#                                                                 #
###################################################################

save_chem_shift_set01
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 chem_shift_set01
   _Assigned_chem_shift_list.Entry_ID                     bmse001324
   _Assigned_chem_shift_list.ID                           1
   _Assigned_chem_shift_list.Name                         .
   _Assigned_chem_shift_list.Sample_condition_list_ID     1
   _Assigned_chem_shift_list.Sample_condition_list_label  $sample_conditions_1
   _Assigned_chem_shift_list.Chem_shift_reference_ID      1
   _Assigned_chem_shift_list.Chem_shift_reference_label   $chem_shift_ref_set01
   _Assigned_chem_shift_list.Chem_shift_1H_err            .
   _Assigned_chem_shift_list.Chem_shift_13C_err           .
   _Assigned_chem_shift_list.Chem_shift_15N_err           .
   _Assigned_chem_shift_list.Chem_shift_31P_err           .
   _Assigned_chem_shift_list.Chem_shift_2H_err            .
   _Assigned_chem_shift_list.Chem_shift_19F_err           .
   _Assigned_chem_shift_list.Error_derivation_method      .
   _Assigned_chem_shift_list.Details                      .
   _Assigned_chem_shift_list.Text_data_format             .
   _Assigned_chem_shift_list.Text_data                    .

   loop_
      _Chem_shift_experiment.Experiment_ID
      _Chem_shift_experiment.Experiment_name
      _Chem_shift_experiment.Sample_ID
      _Chem_shift_experiment.Sample_label
      _Chem_shift_experiment.Sample_state
      _Chem_shift_experiment.Entry_ID
      _Chem_shift_experiment.Assigned_chem_shift_list_ID

     1    '1D 1H'                       1   $sample_1   .   bmse001324   1    
     2    '2D 1H-1H TOCSY'              1   $sample_1   .   bmse001324   1    
     3    '1D 13C'                      1   $sample_1   .   bmse001324   1    
     4    '1D DEPT90'                   1   $sample_1   .   bmse001324   1    
     5    '1D DEPT135'                  1   $sample_1   .   bmse001324   1    
     6    '2D 1H-13C HSQC'              1   $sample_1   .   bmse001324   1    
     7    '2D 1H-13C HSQC SW small'     1   $sample_1   .   bmse001324   1    
     8    '2D 1H-13C HMBC'              1   $sample_1   .   bmse001324   1    
     9    '2D 1H-1H COSY'               1   $sample_1   .   bmse001324   1    
     10   '2D 1H-13C HSQC-TOCSY-ADIA'   1   $sample_1   .   bmse001324   1    

   stop_

   loop_
      _Chem_shift_software.Software_ID
      _Chem_shift_software.Software_label
      _Chem_shift_software.Method_ID
      _Chem_shift_software.Method_label
      _Chem_shift_software.Entry_ID
      _Chem_shift_software.Assigned_chem_shift_list_ID

     3   $software_topspin   .   .   bmse001324   1    

   stop_

   loop_
      _Atom_chem_shift.ID
      _Atom_chem_shift.Assembly_atom_ID
      _Atom_chem_shift.Entity_assembly_ID
      _Atom_chem_shift.Entity_ID
      _Atom_chem_shift.Comp_index_ID
      _Atom_chem_shift.Seq_ID
      _Atom_chem_shift.Comp_ID
      _Atom_chem_shift.Atom_ID
      _Atom_chem_shift.Atom_type
      _Atom_chem_shift.Atom_isotope_number
      _Atom_chem_shift.Val
      _Atom_chem_shift.Val_err
      _Atom_chem_shift.Assign_fig_of_merit
      _Atom_chem_shift.Ambiguity_code
      _Atom_chem_shift.Ambiguity_set_ID
      _Atom_chem_shift.Occupancy
      _Atom_chem_shift.Resonance_ID
      _Atom_chem_shift.Auth_entity_assembly_ID
      _Atom_chem_shift.Auth_asym_ID
      _Atom_chem_shift.Auth_seq_ID
      _Atom_chem_shift.Auth_comp_ID
      _Atom_chem_shift.Auth_atom_ID
      _Atom_chem_shift.Details
      _Atom_chem_shift.Entry_ID
      _Atom_chem_shift.Assigned_chem_shift_list_ID

     1    1    1   1   1   1   BMET001324   C1    C   13   7.8066     .   .   1   .   .   .   .   .   .   .   .   .   bmse001324   1    
     2    2    1   1   1   1   BMET001324   C2    C   13   30.2534    .   .   1   .   .   .   .   .   .   .   .   .   bmse001324   1    
     3    3    1   1   1   1   BMET001324   C3    C   13   127.6817   .   .   4   .   .   .   .   .   .   .   .   .   bmse001324   1    
     4    4    1   1   1   1   BMET001324   C4    C   13   130.4182   .   .   4   .   .   .   .   .   .   .   .   .   bmse001324   1    
     5    5    1   1   1   1   BMET001324   C5    C   13   128.5302   .   .   4   .   .   .   .   .   .   .   .   .   bmse001324   1    
     6    6    1   1   1   1   BMET001324   C6    C   13   129.0477   .   .   4   .   .   .   .   .   .   .   .   .   bmse001324   1    
     7    7    1   1   1   1   BMET001324   C7    C   13   131.5739   .   .   1   .   .   .   .   .   .   .   .   .   bmse001324   1    
     8    8    1   1   1   1   BMET001324   C8    C   13   96.7212    .   .   1   .   .   .   .   .   .   .   .   .   bmse001324   1    
     9    9    1   1   1   1   BMET001324   C9    C   13   50.2641    .   .   1   .   .   .   .   .   .   .   .   .   bmse001324   1    
     10   10   1   1   1   1   BMET001324   C10   C   13   65.2638    .   .   1   .   .   .   .   .   .   .   .   .   bmse001324   1    
     11   11   1   1   1   1   BMET001324   C11   C   13   127.9654   .   .   1   .   .   .   .   .   .   .   .   .   bmse001324   1    
     12   12   1   1   1   1   BMET001324   C12   C   13   129.8584   .   .   1   .   .   .   .   .   .   .   .   .   bmse001324   1    
     13   13   1   1   1   1   BMET001324   C13   C   13   119.0758   .   .   1   .   .   .   .   .   .   .   .   .   bmse001324   1    
     14   14   1   1   1   1   BMET001324   C14   C   13   150.011    .   .   1   .   .   .   .   .   .   .   .   .   bmse001324   1    
     15   15   1   1   1   1   BMET001324   C15   C   13   147.9252   .   .   1   .   .   .   .   .   .   .   .   .   bmse001324   1    
     16   16   1   1   1   1   BMET001324   C16   C   13   145.4958   .   .   1   .   .   .   .   .   .   .   .   .   bmse001324   1    
     17   17   1   1   1   1   BMET001324   C17   C   13   152.569    .   .   1   .   .   .   .   .   .   .   .   .   bmse001324   1    
     18   18   1   1   1   1   BMET001324   C18   C   13   156.8376   .   .   1   .   .   .   .   .   .   .   .   .   bmse001324   1    
     19   19   1   1   1   1   BMET001324   C19   C   13   172.5275   .   .   1   .   .   .   .   .   .   .   .   .   bmse001324   1    
     20   20   1   1   1   1   BMET001324   C20   C   13   72.402     .   .   1   .   .   .   .   .   .   .   .   .   bmse001324   1    
     21   27   1   1   1   1   BMET001324   H27   H   1    0.8921     .   .   1   .   .   .   .   .   .   .   .   .   bmse001324   1    
     22   28   1   1   1   1   BMET001324   H28   H   1    0.8921     .   .   1   .   .   .   .   .   .   .   .   .   bmse001324   1    
     23   29   1   1   1   1   BMET001324   H29   H   1    0.8921     .   .   1   .   .   .   .   .   .   .   .   .   bmse001324   1    
     24   30   1   1   1   1   BMET001324   H30   H   1    1.8743     .   .   1   .   .   .   .   .   .   .   .   .   bmse001324   1    
     25   31   1   1   1   1   BMET001324   H31   H   1    1.8743     .   .   1   .   .   .   .   .   .   .   .   .   bmse001324   1    
     26   32   1   1   1   1   BMET001324   H32   H   1    7.7166     .   .   4   .   .   .   .   .   .   .   .   .   bmse001324   1    
     27   33   1   1   1   1   BMET001324   H33   H   1    7.8659     .   .   4   .   .   .   .   .   .   .   .   .   bmse001324   1    
     28   34   1   1   1   1   BMET001324   H34   H   1    8.1222     .   .   4   .   .   .   .   .   .   .   .   .   bmse001324   1    
     29   35   1   1   1   1   BMET001324   H35   H   1    8.1709     .   .   4   .   .   .   .   .   .   .   .   .   bmse001324   1    
     30   36   1   1   1   1   BMET001324   H36   H   1    8.6836     .   .   1   .   .   .   .   .   .   .   .   .   bmse001324   1    
     31   37   1   1   1   1   BMET001324   H37   H   1    7.3441     .   .   1   .   .   .   .   .   .   .   .   .   bmse001324   1    
     32   38   1   1   1   1   BMET001324   H38   H   1    5.2788     .   .   1   .   .   .   .   .   .   .   .   .   bmse001324   1    
     33   39   1   1   1   1   BMET001324   H39   H   1    5.2788     .   .   1   .   .   .   .   .   .   .   .   .   bmse001324   1    
     34   40   1   1   1   1   BMET001324   H40   H   1    5.4263     .   .   1   .   .   .   .   .   .   .   .   .   bmse001324   1    
     35   41   1   1   1   1   BMET001324   H41   H   1    5.4263     .   .   1   .   .   .   .   .   .   .   .   .   bmse001324   1    

   stop_

   loop_
      _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID
      _Ambiguous_atom_chem_shift.Atom_chem_shift_ID
      _Ambiguous_atom_chem_shift.Entry_ID
      _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID

     1   3    bmse001324   1    
     1   4    bmse001324   1    
     2   5    bmse001324   1    
     2   6    bmse001324   1    
     3   26   bmse001324   1    
     3   27   bmse001324   1    
     4   28   bmse001324   1    
     4   29   bmse001324   1    

   stop_

save_